1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C₁₈H₁₆FN₇O₃ — CID 134266376

About 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 134266376) has the molecular formula C₁₈H₁₆FN₇O₃ and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 134266376
• Molecular Formula: C₁₈H₁₆FN₇O₃
• Molecular Weight: 397.37 g/mol
• Exact Mass: 397.13
• IUPAC Name: 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3cncc(F)c3)n2)COc2cccnc21
• InChI: InChI=1S/C18H16FN7O3/c1-25-16-14(3-2-4-21-16)29-9-13(18(25)28)23-17(27)15-22-10-26(24-15)8-11-5-12(19)7-20-6-11/h2-7,10,13H,8-9H2,1H3,(H,23,27)/t13-/m0/s1
• InChIKey: ZFAUUEJRIYDESS-ZDUSSCGKSA-N
• XLogP: 0.41
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.37
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 134266376) is 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3cncc(F)c3)n2)COc2cccnc21.

What is the InChIKey of 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is ZFAUUEJRIYDESS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16FN7O3/c1-25-16-14(3-2-4-21-16)29-9-13(18(25)28)23-17(27)15-22-10-26(24-15)8-11-5-12(19)7-20-6-11/h2-7,10,13H,8-9H2,1H3,(H,23,27)/t13-/m0/s1.

What are the key properties of 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 397.37 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134266376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134266376 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.